2-amino-N-cyclopentyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C22H21N7O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-cyclopentyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-cyclopentyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C22H21N7O |
| Smiles | Nc1c(C(NC2CCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1ccncc1 |
| InChI | InChI=1S/C22H21N7O/c23-20-18(22(30)26-15-5-1-2-6-15)19-21(28-17-8-4-3-7-16(17)27-19)29(20)25-13-14-9-11-24-12-10-14/h3-4,7-13,15H,1-2,5-6,23H2,(H,26,30) |
| InChIK | NMOUPVKUGOOGCT-UHFFFAOYSA-N |
| TotalMolweight | 399.457 |
| Molweight | 399.457 |
| MonoisotopicMass | 399.180758 |
| CLogP | 2.6665 |
| CLogS | -7.546 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 304.23 |
| Relative PSA | 0.29931 |
| PolarSurfaceArea | 111.08 |
| Druglikeness | 3.5961 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-amino-N-cyclopentyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-cyclopentyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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